anthracen-9-ylboronic acid;9-bromoanthracene

C28H20BBrO2 — CID 157130020

IUPACanthracen-9-ylboronic acid;9-bromoanthracene
SMILESBrc1c2ccccc2cc2ccccc12.OB(O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C14H11BO2.C14H9Br/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,16-17H;1-9H
InChIKeyAIYNNGTZTOBPDG-UHFFFAOYSA-N
MW479.18 g/mol
LogP6.43
Rot. Bonds1

About anthracen-9-ylboronic acid;9-bromoanthracene

anthracen-9-ylboronic acid;9-bromoanthracene (PubChem CID 157130020) has the molecular formula C28H20BBrO2 and a molecular weight of 479.18 g/mol. Its IUPAC name is anthracen-9-ylboronic acid;9-bromoanthracene.

Molecular Properties

Compound Nameanthracen-9-ylboronic acid;9-bromoanthracene
PubChem CID157130020
Molecular FormulaC28H20BBrO2
Molecular Weight479.18 g/mol
Exact Mass478.07
IUPAC Nameanthracen-9-ylboronic acid;9-bromoanthracene
SMILESBrc1c2ccccc2cc2ccccc12.OB(O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C14H11BO2.C14H9Br/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,16-17H;1-9H
InChIKeyAIYNNGTZTOBPDG-UHFFFAOYSA-N
XLogP6.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.18
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid
CID 158003519
9-bromo-10-naphthalen-2-ylanthracene;9-(4-bromophenyl)-10-naphthalen-2-ylanthracene;9-naphthalen-2-ylanthracene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid
CID 159162204
9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid
CID 161175388
(3-chloro-2-hydroxynaphthalen-1-yl)boronic acid
CID 172762797
[4-(2-phenylphenyl)anthracen-9-yl]boronic acid
CID 141173656
(2-phenanthren-9-ylnaphthalen-1-yl)boronic acid
CID 87663788
9-bromo-2,3-dimethylanthracene
CID 77134418
phenanthren-9-ylboronic acid
CID 158011086
9-bromo-2-tert-butylanthracene
CID 23148611
(10-bromoanthracen-1-yl)methanol
CID 13375398
(3-chloro-1-hydroxynaphthalen-2-yl)boronic acid
CID 162734827
(1-chloro-3-hydroxynaphthalen-2-yl)boronic acid
CID 156806580

Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylboronic acid;9-bromoanthracene?
The IUPAC name of anthracen-9-ylboronic acid;9-bromoanthracene (CID 157130020) is anthracen-9-ylboronic acid;9-bromoanthracene.
What is the SMILES notation for anthracen-9-ylboronic acid;9-bromoanthracene?
The canonical SMILES for anthracen-9-ylboronic acid;9-bromoanthracene is Brc1c2ccccc2cc2ccccc12.OB(O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of anthracen-9-ylboronic acid;9-bromoanthracene?
The InChIKey is AIYNNGTZTOBPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BO2.C14H9Br/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,16-17H;1-9H.
What are the key properties of anthracen-9-ylboronic acid;9-bromoanthracene?
anthracen-9-ylboronic acid;9-bromoanthracene has a molecular weight of 479.18 g/mol, XLogP of 6.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylboronic acid;9-bromoanthracene is sourced from PubChem (CID 157130020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).